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102584-73-6 | Pyrrolidinium, 1,1,4-trimethyl-3-(1-oxopropoxy)-3-phenyl-, iodide (1:1)
CAS No: 102584-73-6 Catalog No: AG0007TI MDL No:
Product Description
Catalog Number:
AG0007TI
Chemical Name:
Pyrrolidinium, 1,1,4-trimethyl-3-(1-oxopropoxy)-3-phenyl-, iodide (1:1)
CAS Number:
102584-73-6
Molecular Formula:
C16H24INO2
Molecular Weight:
389.2717
IUPAC Name:
propanoate;1,1,4-trimethyl-3-phenylpyrrolidin-1-ium-3-ol;iodide
InChI:
InChI=1S/2C13H20NO.C3H6O2.HI/c2*1-11-9-14(2,3)10-13(11,15)12-7-5-4-6-8-12;1-2-3(4)5;/h2*4-8,11,15H,9-10H2,1-3H3;2H2,1H3,(H,4,5);1H/q2*+1;;/p-2
InChI Key:
INGAGZGQTPMADL-UHFFFAOYSA-L
SMILES:
CCC(=O)OC1(C[N+](CC1C)(C)C)c1ccccc1.[I-]
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
612.242g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
612.593g/mol
Monoisotopic Mass:
612.242g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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